4-bromo-N'-but-3-enethioylbenzohydrazide

C11H11BrN2OS — CID 2313028

IUPAC4-bromo-N'-but-3-enethioylbenzohydrazide
SMILESC=CCC(=S)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2OS/c1-2-3-10(16)13-14-11(15)8-4-6-9(12)7-5-8/h2,4-7H,1,3H2,(H,13,16)(H,14,15)
InChIKeyKTTQNEDUOJIMDB-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.59
Rot. Bonds3

About 4-bromo-N'-but-3-enethioylbenzohydrazide

4-bromo-N'-but-3-enethioylbenzohydrazide (PubChem CID 2313028) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-bromo-N'-but-3-enethioylbenzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-but-3-enethioylbenzohydrazide
PubChem CID2313028
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name4-bromo-N'-but-3-enethioylbenzohydrazide
SMILESC=CCC(=S)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2OS/c1-2-3-10(16)13-14-11(15)8-4-6-9(12)7-5-8/h2,4-7H,1,3H2,(H,13,16)(H,14,15)
InChIKeyKTTQNEDUOJIMDB-UHFFFAOYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
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5-[2-(4-bromobenzoyl)hydrazinyl]-5-oxopentanoic acid
CID 15380519
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
but-3-enoyl 4-bromobenzoate
CID 102305115
4-[2-(4-bromobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 3155815
4-bromo-N-(chloromethyl)benzamide
CID 29079018
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988
N'-(4-bromobenzoyl)furan-2-carbohydrazide
CID 687073
4-bromo-N'-(2-phenylacetyl)benzohydrazide
CID 2304118
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-but-3-enethioylbenzohydrazide?
The IUPAC name of 4-bromo-N'-but-3-enethioylbenzohydrazide (CID 2313028) is 4-bromo-N'-but-3-enethioylbenzohydrazide.
What is the SMILES notation for 4-bromo-N'-but-3-enethioylbenzohydrazide?
The canonical SMILES for 4-bromo-N'-but-3-enethioylbenzohydrazide is C=CCC(=S)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-but-3-enethioylbenzohydrazide?
The InChIKey is KTTQNEDUOJIMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-2-3-10(16)13-14-11(15)8-4-6-9(12)7-5-8/h2,4-7H,1,3H2,(H,13,16)(H,14,15).
What are the key properties of 4-bromo-N'-but-3-enethioylbenzohydrazide?
4-bromo-N'-but-3-enethioylbenzohydrazide has a molecular weight of 299.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-but-3-enethioylbenzohydrazide is sourced from PubChem (CID 2313028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).